(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one

C22H26O2 — CID 59086439

IUPAC(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
SMILESCOc1ccc2c(c1)CCC1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC21
InChIInChI=1S/C22H26O2/c1-21-10-8-19-18-5-3-14-13-15(24-2)4-6-16(14)17(18)7-12-22(19,21)20(23)9-11-21/h4,6,8,13,17-18H,3,5,7,9-12H2,1-2H3/t17?,18?,21-,22+/m0/s1
InChIKeyXGJRXLFRDCIDAH-GHZCZGOHSA-N
MW322.45 g/mol
LogP4.82
Rot. Bonds1

About (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one

(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one (PubChem CID 59086439) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one.

Molecular Properties

Compound Name(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
PubChem CID59086439
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one
SMILESCOc1ccc2c(c1)CCC1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC21
InChIInChI=1S/C22H26O2/c1-21-10-8-19-18-5-3-14-13-15(24-2)4-6-16(14)17(18)7-12-22(19,21)20(23)9-11-21/h4,6,8,13,17-18H,3,5,7,9-12H2,1-2H3/t17?,18?,21-,22+/m0/s1
InChIKeyXGJRXLFRDCIDAH-GHZCZGOHSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 165366984
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
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CID 10806806
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
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[(1R,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-2,11(16),12,14-tetraenyl]oxy-trimethylsilane
CID 68822952
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(8R,9S,13S,14S)-3-methoxy-13-methyl-7-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
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Frequently Asked Questions

What is the IUPAC name of (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one?
The IUPAC name of (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one (CID 59086439) is (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one.
What is the SMILES notation for (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one?
The canonical SMILES for (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one is COc1ccc2c(c1)CCC1C3=CC[C@@]4(C)CCC(=O)[C@@]34CCC21.
What is the InChIKey of (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one?
The InChIKey is XGJRXLFRDCIDAH-GHZCZGOHSA-N. The full InChI is InChI=1S/C22H26O2/c1-21-10-8-19-18-5-3-14-13-15(24-2)4-6-16(14)17(18)7-12-22(19,21)20(23)9-11-21/h4,6,8,13,17-18H,3,5,7,9-12H2,1-2H3/t17?,18?,21-,22+/m0/s1.
What are the key properties of (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one?
(5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one has a molecular weight of 322.45 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-16-methoxy-5-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,13(18),14,16-tetraen-8-one is sourced from PubChem (CID 59086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).